A Computational Study of the Properties and Surface Interactions of Hydroxyapatite
authors Bystrov, VS; Paramonova, EV; Costa, MEV; Santos, C; Almeida, M; Kopyl, S; Dekhtyar, Y; Bystrova, AV; Maevsky, EI; Pullar, RC; Kholkin, AL
nationality International
author keywords Hydroxyapatite; modeling; structures and properties; surface interactions
abstract Hydroxyapatite (HAP, Ca-10(PO4)(6)(OH)(2)) was studied from first principles approaches using the local density approximation (LDA) method in combination with various quantum-chemical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data then were used for studies of HAP structures, and the interactions of HAP clusters with ionic species such as citrates. Computed data show that HAP can co-exist in different phases at room temperature, as both hexagonal and monoclinic. Special interest is connected with the ordered monoclinic structure, which could reveal piezoelectric properties. Obtained data on HAP interactions with citrates show the formation of differing HAP nanostructure forms, depending upon the concentration of citrate present.
issn 0015-0193
year published 2013
volume 449
issue 1
beginning page 94
ending page 101
digital object identifier (doi) 10.1080/00150193.2013.822774
web of science category Materials Science, Multidisciplinary; Physics, Condensed Matter
subject category Materials Science; Physics
unique article identifier WOS:000324626000010
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